Computer Modeling Experiments in the Physical Chemistry Laboratory

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An increasing number of publications utilize modern molecular modeling methods to supplement and lead experimental studies in the areas of chemistry and chemical engineering as well as the materials, biological, medicinal. and environmental sciences. Yet students still receive little exposure to the application of modern quantum approaches. This is true for both chemistry and chemical engineering students, Some of the laboratories which often do offer such experiments do not use advanced computer simulations for calculating specific properties such as heats of formation, entropies and vibrational spectra and then applying these to determining reaction properties. A quick scan of text books for physical chemistry laboratory courses will quickly illustrate this fact. Additionally, few laboratory courses cover both classical mechanical (molecular mechanics and dynamics and quantum mechanical MO methods. Both are commonly used, depending on the size of the system and type of properties studied. This proposal to equip the P-Chem laboratory at Michigan Technological University with modern graphical and computational hardware and software is an important step to remedy this problem. The proposed hardware and software are similar to that used by researchers in the field. It will expose the students to the methods and nomenclature encountered in the literature. The students will gain enough experience to not only know how to apply the methods, but to understand the strengths and weaknesses of the computational methods, where they can be reliably applied, and where the field of applied quantum chemistry is moving. Particularly relevant is that this P-Chem lab is one of the largest in the country with approximately 150 to 200 enrolled students in chemistry. chemical engineering biochemistry, materials science and environmental science.